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Re^6: creation of wfn file

Alex Granovsky
gran@classic.chem.msu.su


Dear Amir,

Sure you can use AIM charges to compute Fukui indices.
Alternatively, you can use NBO charges.  

Kind regards,
Alex Granovsky


On Wed Aug 21 '13 7:50am, Alexey Markin wrote
---------------------------------------------
>Good day, Amir!
>Sorry, I did not work with Fukui functions and could not to help You.

>Best regards, Alexey Markin

>On Mon Aug 19 '13 6:34pm, Amir Nasser Shamkhali wrote
>-----------------------------------------------------
>>Dear Alexey
>>Thank you so much for your attachment. So I have a question. Can I use AIM charges for calculation of Fukui functions? In literature, it is advised that Mulliken charges are not suitable for Fukui functions. Also, what about Lodwin charges? Can we use them for Fukui functions?

>>On Mon Aug 19 '13 1:43pm, Alexey Markin wrote
>>---------------------------------------------
>>>Hello!
>>>If You look to your out-file You can find " WARNING: COORD=CART FORCES EXETYP=CHECK" - so, calculation did not running completely (it must to be EXETYP=run). If You remuve or change of COORD=CART to COORD=unique (default) the calculation runs well (see attached files) and You can find the special lines what described to the previouse post from Alexey.

>>>Best regards, Alexey Markin

>>>On Mon Aug 19 '13 3:03am, Amir Nasser Shamkhali wrote
>>>-----------------------------------------------------
>>>>Dear Alexey
>>>>Thanks for your attention. I cannot see your mentioned lines in PUNCH file. I attach my input and out files.

>>>>Sincerely Yours

>>>>On Mon Aug 19 '13 0:38am, Alexey A. Popov wrote
>>>>-----------------------------------------------
>>>>>wfn file will be a part of the PUNCH file, you should copy a section between the lines
>>>>>
>>>>>
>>>>>"----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----"
>>>>>....
>>>>>"----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----"
>>>>>
>>>>>
>>>>>to a separate filename.wfn file

>>>>>Best regards,
>>>>>Alexey

>>>>>------------------------------------------------------
>>>>>>Dear all
>>>>>>I want to create wfn file to use AIMAll program. I'm using AIMPAC=1 key in $CONTRL but there is not any wfn file in Firefly directory. What is wrong in my input?


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